4,5-dimethyl-1,2,4-triazole-3-carbaldehyde

C5H7N3O — CID 55253659

IUPAC4,5-dimethyl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nnc(C=O)n1C
InChIInChI=1S/C5H7N3O/c1-4-6-7-5(3-9)8(4)2/h3H,1-2H3
InChIKeyOWPMBXUUUBCOSV-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.06
Rot. Bonds1

About 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde

4,5-dimethyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 55253659) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4,5-dimethyl-1,2,4-triazole-3-carbaldehyde
PubChem CID55253659
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name4,5-dimethyl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nnc(C=O)n1C
InChIInChI=1S/C5H7N3O/c1-4-6-7-5(3-9)8(4)2/h3H,1-2H3
InChIKeyOWPMBXUUUBCOSV-UHFFFAOYSA-N
XLogP-0.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 13624278
1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 15707890
4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 28064945
3-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 58764215
4-ethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 59049280
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
4-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83872307
1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 84033070
3-bromo-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 84662356
3-bromo-1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 129972900
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde (CID 55253659) is 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde is Cc1nnc(C=O)n1C.
What is the InChIKey of 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is OWPMBXUUUBCOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4-6-7-5(3-9)8(4)2/h3H,1-2H3.
What are the key properties of 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde?
4,5-dimethyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 125.13 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 55253659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).